CID 3054305

Brn 5642604

Structural Information

Molecular Formula
C18H18F3N5S
SMILES
CC(C)(C)N=C(NC1=C2C=CC(=CC2=NC=C1)C(F)(F)F)NC3=NC=CS3
InChI
InChI=1S/C18H18F3N5S/c1-17(2,3)26-15(25-16-23-8-9-27-16)24-13-6-7-22-14-10-11(18(19,20)21)4-5-12(13)14/h4-10H,1-3H3,(H2,22,23,24,25,26)
InChIKey
LNUOFVZLKNKSRF-UHFFFAOYSA-N
Compound name
2-tert-butyl-1-(1,3-thiazol-2-yl)-3-[7-(trifluoromethyl)quinolin-4-yl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.1235 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13078 188.4
[M+Na]+ 416.11272 197.0
[M-H]- 392.11622 191.5
[M+NH4]+ 411.15732 200.6
[M+K]+ 432.08666 190.7
[M+H-H2O]+ 376.12076 177.2
[M+HCOO]- 438.12170 203.3
[M+CH3COO]- 452.13735 225.2
[M+Na-2H]- 414.09817 193.5
[M]+ 393.12295 188.1
[M]- 393.12405 188.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.